[Wien] Problem in SO calculation

[Peter Blaha]

> The default value 0.30 has to be changed. Use the –in1ef switch in
> runsp_lapw

This is NOT TRUE !  When you use the latest WIEN2k version, I do NOT 
recommend  -in1ef anymore.  Any 0.30 will be automatically adjusted to 
EF-0.2 Ry.


>
> *From:*wien-bounces at zeus.theochem.tuwien.ac.at
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *Peram
> sreenivasa reddy
> *Sent:* Tuesday, May 28, 2013 5:46 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Problem in SO calculation
>
> Dear Ghosh,
>
> These are my case.in1 and case.inso files
>
> case.in1:
>
> WFFIL  EF=.01061   (WFFIL, WFPRI, ENFIL, SUPWF)
>    9.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>    0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>   0    0.30      0.000 CONT 1
>   0   -3.72      0.001 STOP 1
>   1   -2.07      0.002 CONT 1
>   1    0.30      0.000 CONT 1
>   2    0.30      0.005 CONT 1
>    0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>   0    0.30      0.000 CONT 1
>   0   -4.35      0.001 STOP 1
>   1   -2.58      0.002 CONT 1
>   1    0.30      0.000 CONT 1
>   2    0.30      0.005 CONT 1
>    0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>   1    0.30      0.000 CONT 1
>   1   -4.80      0.001 STOP 1
>   0    0.30      0.000 CONT 1
> K-VECTORS FROM UNIT:4   -9.0 5.0    95   emin/emax/nband
>
> case.inso:
>
> WFFIL
> 4  0 0 llmax,ipr,kpot
> -10 1.5 Emin, Emax
>      0 0 1 h,k,l (direction of magnetization)
>   3 number of atoms with RLO
> 1 -2.07 0.002 CONT atom-number, E-param for RLO
> 2 -2.58 0.002 CONT atom-number, E-param for RLO
> 3 -4.80 0.001 STOP atom-number, E-param for RLO
> 0 0 number of atoms without SO, atomnumbers
>
>
>
>
> On Tue, May 28, 2013 at 5:40 PM, Ghosh SUDDHASATTWA
> <ssghosh at igcar.gov.in <mailto:ssghosh at igcar.gov.in>> wrote:
>
> Please attach your case.in1(c) and case.inso files
>
> Suddhasattwa
>
> *From:*wien-bounces at zeus.theochem.tuwien.ac.at
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>] *On Behalf Of *Peram
> sreenivasa reddy
> *Sent:* Tuesday, May 28, 2013 5:33 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Problem in SO calculation
>
> Dear Ghosh and Stefaan,
>
> Thank you very much for your replay. I completed SO for non magnetic
> case. Now i want to run SO in magnetic case. This error came while
> running in Magnetic case.
>
> Dear Ghosh sir, I tried your commands. Still same error is coming.
>
> On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier
> <Stefaan.Cottenier at ugent.be <mailto:Stefaan.Cottenier at ugent.be>> wrote:
>
>
> See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html
>
> Stefaan
>
>                 I got error like below while running SO calculation.
> Can i  know how to rectify it.
>
>    LAPW0 END
>    LAPW1 END
>    LAPW1 END
> LAPWSO END
> L2main - QTL-B Error
>
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>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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